4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 16684
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(c(nc(s1)NC)C)C(=O)O
• Canonical SMILES: CNc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C6H8N2O2S/c1-3-4(5(9)10)11-6(7-2)8-3/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: STAHVMUZZJQAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-methylamino-thiazole-5-carboxylic acid; 4-methyl-2-(methylamino)thiazole-5-carboxylic acid

Database IDs

• CAS Number: 110859-69-3
• MDL Number: MFCD02855638
• PubChem SID: 160979991
• PubChem CID: 742073

CALCULATED PROPERTIES

• Acid pKa: 3.904761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9042101
• LogD (pH = 7.4): -2.5077436
• Log P: 0.71045923
• Molar Refractivity: 42.5653 cm^3
• Polarizability: 15.335616 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H8N2O2S

DETAILS

Sigma Aldrich - CBR01089

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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